(2S)-4-methyl-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)-2-[(2-phenylacetyl)amino]pentanamide

C27H34N4O4 — CID 70058699

IUPAC(2S)-4-methyl-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)-2-[(2-phenylacetyl)amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)NC1C(=O)N(C)N(C(C)C)C(=O)c2ccccc21
InChIInChI=1S/C27H34N4O4/c1-17(2)15-22(28-23(32)16-19-11-7-6-8-12-19)25(33)29-24-20-13-9-10-14-21(20)26(34)31(18(3)4)30(5)27(24)35/h6-14,17-18,22,24H,15-16H2,1-5H3,(H,28,32)(H,29,33)/t22-,24?/m0/s1
InChIKeyGYMAPCHCFSOKGE-OWJIYDKWSA-N
MW478.59 g/mol
LogP2.86
Rot. Bonds8

About (2S)-4-methyl-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)-2-[(2-phenylacetyl)amino]pentanamide

(2S)-4-methyl-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)-2-[(2-phenylacetyl)amino]pentanamide (PubChem CID 70058699) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is (2S)-4-methyl-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)-2-[(2-phenylacetyl)amino]pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)-2-[(2-phenylacetyl)amino]pentanamide
PubChem CID70058699
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name(2S)-4-methyl-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)-2-[(2-phenylacetyl)amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)NC1C(=O)N(C)N(C(C)C)C(=O)c2ccccc21
InChIInChI=1S/C27H34N4O4/c1-17(2)15-22(28-23(32)16-19-11-7-6-8-12-19)25(33)29-24-20-13-9-10-14-21(20)26(34)31(18(3)4)30(5)27(24)35/h6-14,17-18,22,24H,15-16H2,1-5H3,(H,28,32)(H,29,33)/t22-,24?/m0/s1
InChIKeyGYMAPCHCFSOKGE-OWJIYDKWSA-N
XLogP2.86
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)-2-[(2-phenylacetyl)amino]pentanamide?
The IUPAC name of (2S)-4-methyl-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)-2-[(2-phenylacetyl)amino]pentanamide (CID 70058699) is (2S)-4-methyl-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)-2-[(2-phenylacetyl)amino]pentanamide.
What is the SMILES notation for (2S)-4-methyl-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)-2-[(2-phenylacetyl)amino]pentanamide?
The canonical SMILES for (2S)-4-methyl-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)-2-[(2-phenylacetyl)amino]pentanamide is CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)NC1C(=O)N(C)N(C(C)C)C(=O)c2ccccc21.
What is the InChIKey of (2S)-4-methyl-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)-2-[(2-phenylacetyl)amino]pentanamide?
The InChIKey is GYMAPCHCFSOKGE-OWJIYDKWSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-17(2)15-22(28-23(32)16-19-11-7-6-8-12-19)25(33)29-24-20-13-9-10-14-21(20)26(34)31(18(3)4)30(5)27(24)35/h6-14,17-18,22,24H,15-16H2,1-5H3,(H,28,32)(H,29,33)/t22-,24?/m0/s1.
What are the key properties of (2S)-4-methyl-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)-2-[(2-phenylacetyl)amino]pentanamide?
(2S)-4-methyl-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)-2-[(2-phenylacetyl)amino]pentanamide has a molecular weight of 478.59 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-N-(3-methyl-1,4-dioxo-2-propan-2-yl-5H-2,3-benzodiazepin-5-yl)-2-[(2-phenylacetyl)amino]pentanamide is sourced from PubChem (CID 70058699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).